%mem=3200mb
%nproc=4
%chk=tiofenozrome3.chk
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
opt=modredun freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
 S                  1.91547865   -0.78849129   -0.78851121
 C                  2.86472059   -1.04821670    0.65454668
 C                  3.55062320    0.11192541    0.91997761
 C                  3.48600033    1.08858431   -0.14552535
 C                  2.75033894    0.68045704   -1.23137991
 H                  2.91052187   -1.95216758    1.22522613
 H                  4.09676466    0.27259415    1.82596605
 H                  3.98004996    2.03652776   -0.09842790
 H                  2.70390625    1.17045726   -2.18145559
 Zr                -0.47887781   -0.45224551   -0.33508438
 O                 -0.71568228    1.08618720    1.08943253
 O                 -1.31037445   -2.24020702    0.41585302
 O                 -1.46427270    0.08568922   -2.12162382
 C                 -2.10752364    1.28164715    1.35300991
 C                 -2.70221581   -2.04474707    0.67943040
 C                 -2.85611406    0.28114917   -1.85804644
 H                 -2.22760932    2.06180023    2.07539526
 H                 -2.60722626    1.55443870    0.44703967
 H                 -2.52918308    0.37495577    1.73381702
 H                 -3.20191843   -1.77195553   -0.22653984
 H                 -3.12387525   -2.95143846    1.06023751
 H                 -2.82230149   -1.26459399    1.40181575
 H                 -2.97619974    1.06130225   -1.13566108
 H                 -3.35581668    0.55394071   -2.76401667
 H                 -3.27777349   -0.62554222   -1.47723932

1 10 F

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd

--link1--
%mem=3200mb
%nproc=4
%chk=tiofenozrome3.chk
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
geom=checkpoint guess=read opt=modredun freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1

1 10 A

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


